A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag

YQ Jiang and DD Wen and P Peng, JOURNAL OF MOLECULAR LIQUIDS, 230, 271-279 (2017).

DOI: 10.1016/j.molliq.2017.01.032

Based on molecular dynamics (MD) simulations for rapid solidification processes of liquid silver, the energetics, chemical stability and electronic structures of icosahedra short-range orders (ISROs), icosahedra medium-range orders (IMROs), fcc short-range orders (FSROs) and fcc medium-range orders (FMROs) at high and low temperature are further investigated by a DFT calculation. Transition states (TS) search shows that the evolution from ISRO to FSRO in super-cooled liquid must overcome an energy barrier and this transformation is an endothermic process. A high chemical hardness should be responsible for the large population of ISROs and IMROs over FSROs and FMROs in super-cooled liquid and the dominant FMROs in a crystal of silver, and their high chemical stabilities can be attributed to larger energy gaps, more low highest occupied molecular orbital (HOMO) energy levels and more perfect full fill of electrons in the HOMO energy level. (C) 2017 Elsevier B.V. All rights reserved.

Return to Publications page